return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for C4H9N (Cyclobutylamine)

1907021335
Other names
Aminocyclobutane; Cyclobutanamine; Cyclobutylamine;
INChI
InChI=1S/C4H9N/c5-4-2-1-3-4/h4H,1-3,5H2

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   230  
Energy 298.15K   224  
Atomization Enthalpy 298.15K x164x
Atomization Enthalpy 0K  167 
Entropy (298.15K) entropy  160 
Entropy at any temperature   160  
Integrated Heat Capacity integrated heat capacity  160 
Heat Capacity (Cp) Heat capacity  160 
Nuclear Repulsion Energy   217  
HOMO-LUMO Energies HOMO energies   216  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  192  
Internal Coordinates bond lengths bond angles  191 
Products of moments of inertia moments of inertia  211 
Rotational Constants rotational constants  216 
Point Group  216 
Vibrations Vibrational Frequencies vibrations fun. 214x
Vibrational Intensities  225 
Zero-point energies  214 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Raman frequencies and intensities   0  
Electronic States Electronic states x 0  
Electrostatics Atom charges   179  
Dipole dipole  184 
Quadrupole quadrupole  177 
Polarizability polarizability  164 
Other results Spin   0  
Number of basis functions   6  
Conformations   1